diff options
Diffstat (limited to 'src/diffraction.c')
| -rw-r--r-- | src/diffraction.c | 62 |
1 files changed, 1 insertions, 61 deletions
diff --git a/src/diffraction.c b/src/diffraction.c index aa06c44b..5b949594 100644 --- a/src/diffraction.c +++ b/src/diffraction.c @@ -319,55 +319,10 @@ static double molecule_factor(const double *intensities, const double *phases, } -double water_diffraction(struct rvec q, double en, - double beam_r, double water_r) -{ - double complex fH, fO; - double s, modq; - double width; - double complex ifac; - - /* Interatomic distances in water molecule */ - const double rOH = 0.09584e-9; - const double rHH = 0.1515e-9; - - /* Volume of water column, approximated as: - * (2water_r) * (2beam_r) * smallest(2beam_r, 2water_r) - * neglecting the curvature of the faces of the volume */ - if ( beam_r > water_r ) { - width = 2.0 * water_r; - } else { - width = 2.0 * beam_r; - } - const double water_v = 2.0*beam_r * 2.0*water_r * width; - - /* Number of water molecules */ - const double n_water = water_v * WATER_DENSITY - * (AVOGADRO / WATER_MOLAR_MASS); - - /* s = sin(theta)/lambda = 1/2d = |q|/2 */ - modq = modulus(q.u, q.v, q.w); - s = modq / 2.0; - - fH = get_sfac("H", s, en); - fO = get_sfac("O", s, en); - - /* Four O-H cross terms */ - ifac = 4.0*fH*fO * sin(2.0*M_PI*modq*rOH)/(2.0*M_PI*modq*rOH); - - /* Three H-H cross terms */ - ifac += 3.0*fH*fH * sin(2.0*M_PI*modq*rHH)/(2.0*M_PI*modq*rHH); - - /* Three diagonal terms */ - ifac += 2.0*fH*fH + fO*fO; - - return cabs(ifac) * n_water; -} - void get_diffraction(struct image *image, int na, int nb, int nc, const double *intensities, const double *phases, - const unsigned char *flags, UnitCell *cell, int do_water, + const unsigned char *flags, UnitCell *cell, GradientMethod m, const char *sym) { unsigned int xs, ys; @@ -436,21 +391,6 @@ void get_diffraction(struct image *image, int na, int nb, int nc, } - if ( do_water ) { - - /* Bandwidth not simulated for water */ - struct rvec q; - - q = get_q(image, x, y, 1, NULL, 1.0/image->lambda); - - /* Add intensity contribution from water */ - image->data[x + image->width*y] += water_diffraction(q, - ph_lambda_to_en(image->lambda), - image->beam->beam_radius, - image->beam->water_radius) * sw; - - } - } progress_bar(xs, SAMPLING*image->width-1, "Calculating diffraction"); |